Quantum Dynamics

Feb 1, 2022

My research on this area has led to the following publications

Yair Litman
Yair Litman
Research Fellow

Publications

Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
The impact of the vibrational coupling of the OH stretch mode on the spectra differs significantly between IR and Raman spectra of …
Kazuki Inoue, Yair Litman, David M. Wilkins, Yuki Nagata, Masanari Okuno
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Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological …
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications
In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) …
Yair Litman, Eszter S. Pós, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, Mariana Rossi
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Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
The nuclear tunneling crossover temperature (Tc) of hydrogen transfer reactions in supported molecular-switch architectures can lie …
Yair Litman, Mariana Rossi
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Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics
The temperature dependence of vibrational spectra can provide information about structural changes of a system and also serve as a …
Yair Litman, Jörg Behler, Mariana Rossi
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Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics
i-PI 2.0: A universal force engine for advanced molecular simulations
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by …
Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique Van Speybroeck, Michele Ceriotti
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i-PI 2.0: A universal force engine for advanced molecular simulations
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule, a complex paradigmatic system in which the making …
Yair Litman, Jeremy O. Richardson, Takashi Kumagai, Mariana Rossi
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Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au
Tautomerization in single porphycene molecules is investigated on Cu(111), Ag(111), and Au(111) surfaces by a combination of …
Takashi Kumagai, Janina N. Ladenthin, Yair Litman, Mariana Rossi, Leonhard Grill, Sylwester Gawinkowski, Jacek Waluk, Mats Persson
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Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au